GENERAL INFO

Title: 000291800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -903.590754219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0018 -0.0071 0.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7316 -129.9237 -151.7210 -45.3397 -6.8747 4.2569

JOB |

Energies

Energy Value Units
SCF Done: -903.590816895 Eh
Zero-point correction 0.262350 Eh
Thermal correction to Energy 0.284288 Eh
Thermal correction to Enthalpy 0.285232 Eh
Thermal correction to Gibbs Free Energy 0.206924 Eh
Sum of electronic and zero-point Energies -903.328466 Eh
Sum of electronic and thermal Energies -903.306529 Eh
Sum of electronic and thermal Enthalpies -903.305585 Eh
Sum of electronic and thermal Free Energies -903.383893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0007 0.0072 0.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4852 -108.4306 -152.4637 45.8074 0.0225 0.0274

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